1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 590696
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCN2OCCC2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H32N2O3/c24-18-21(11-4-9-19-7-2-1-3-8-19)12-5-13-22(17-21)20(25)10-15-23-14-6-16-26-23/h1-3,7-8,24H,4-6,9-18H2
• InChIKey: ZNBPVLQOUPLOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: [1-[3-(2-isoxazolidinyl)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8269875
• LogD (pH = 7.4): 1.8271514
• Log P: 1.8271534
• 摩尔折射率: 102.9207 cm^3
• 极化性: 40.463875 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8